3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile

C42H44N12O2S2 — CID 160956934

IUPAC3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESCOc1ccc(CCN2CCN(c3nc(-c4ccc(C#N)cc4)ns3)CC2)cn1.COc1ccc(CCN2CCN(c3nc(-c4cccc(C#N)c4)ns3)CC2)cn1
InChIInChI=1S/2C21H22N6OS/c1-28-19-7-4-17(15-23-19)8-9-26-10-12-27(13-11-26)21-24-20(25-29-21)18-5-2-16(14-22)3-6-18;1-28-19-6-5-16(15-23-19)7-8-26-9-11-27(12-10-26)21-24-20(25-29-21)18-4-2-3-17(13-18)14-22/h2-7,15H,8-13H2,1H3;2-6,13,15H,7-12H2,1H3
InChIKeySWMWVNCQCKRQPC-UHFFFAOYSA-N
MW813.03 g/mol
LogP5.69
Rot. Bonds12

About 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile

3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile (PubChem CID 160956934) has the molecular formula C42H44N12O2S2 and a molecular weight of 813.03 g/mol. Its IUPAC name is 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
PubChem CID160956934
Molecular FormulaC42H44N12O2S2
Molecular Weight813.03 g/mol
Exact Mass812.32
IUPAC Name3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile
SMILESCOc1ccc(CCN2CCN(c3nc(-c4ccc(C#N)cc4)ns3)CC2)cn1.COc1ccc(CCN2CCN(c3nc(-c4cccc(C#N)c4)ns3)CC2)cn1
InChIInChI=1S/2C21H22N6OS/c1-28-19-7-4-17(15-23-19)8-9-26-10-12-27(13-11-26)21-24-20(25-29-21)18-5-2-16(14-22)3-6-18;1-28-19-6-5-16(15-23-19)7-8-26-9-11-27(12-10-26)21-24-20(25-29-21)18-4-2-3-17(13-18)14-22/h2-7,15H,8-13H2,1H3;2-6,13,15H,7-12H2,1H3
InChIKeySWMWVNCQCKRQPC-UHFFFAOYSA-N
XLogP5.69
TPSA156.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.03
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile (CID 160956934) is 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile is COc1ccc(CCN2CCN(c3nc(-c4ccc(C#N)cc4)ns3)CC2)cn1.COc1ccc(CCN2CCN(c3nc(-c4cccc(C#N)c4)ns3)CC2)cn1.
What is the InChIKey of 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
The InChIKey is SWMWVNCQCKRQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N6OS/c1-28-19-7-4-17(15-23-19)8-9-26-10-12-27(13-11-26)21-24-20(25-29-21)18-5-2-16(14-22)3-6-18;1-28-19-6-5-16(15-23-19)7-8-26-9-11-27(12-10-26)21-24-20(25-29-21)18-4-2-3-17(13-18)14-22/h2-7,15H,8-13H2,1H3;2-6,13,15H,7-12H2,1H3.
What are the key properties of 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile?
3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile has a molecular weight of 813.03 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile;4-[5-[4-[2-(6-methoxy-3-pyridinyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazol-3-yl]benzonitrile is sourced from PubChem (CID 160956934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).